A wavelet expansion is applied for solving Schrödinger equation in order to compute band structure of an electronic crystal. In this paper we have used this method for finding band structure of one dimensional arbitrary potential. As discussed here, this algorithm could be easily applied to twoor three-dimensional arbitrary potentials. This paper is emphasizing on revealing the mathematical asp...

Transition-metal dichalcogenide layered materials, consisting of a transition-metal atomic layer sandwiched by two chalcogen atomic layers, have been attracting considerable attention because of their desirable physical properties for semiconductor devices, and a wide variety of pn junctions, which are essential building blocks for electronic and optoelectronic devices, have been realized using...

The existence of a highly ordered, two-dimensional, Sn/Ag alloy on Si(111) is reported in this study. We present detailed atomic and electronic structures of the one atomic layer thick alloy, exhibiting a 2 × 2 periodicity. The electronic structure is metallic due to a free-electron-like surface band dispersing across the Fermi level. By electron doping, the electronic structure can be converte...

Using the angle-resolved photoemission spectroscopy and band structure calculations we study the electronic structure of KFeCoAs2, which is isoelectronic to the parent material of 122 series of iron-based superconductors BaFe2As2. Although band structure calculations predict nearly identical dispersions of the electronic states in both compounds, experiment reveals drastic differences in both t...

Conjugated polymers find widespread application in (opto)electronic devices, sensing, and as catalysts. Their common one-dimensional structure can be extended into the second dimension to create conjugated planar sheets of covalently linked molecules. Extending π-conjugation into the second dimension unlocks a new class of semiconductive polymers which as a consequence of their unique electroni...

We predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on s...

The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. ...

Modern quasiparticle theory based on hybrid functionals and the GW approximation yields electronic band structures with a high accuracy for silicon but also for oxides applied as transparent electrodes or layers in solar cells. The quasiparticle electronic structures are used to derive natural band discontinuities applying two different methods, a modified Tersoff method for the branch-point en...

Donor-acceptor strategy is employed for designing low band gap hetero-aromatic copolymers using an artificial intelligence mechanism, viz., particle swarm optimization. The investigated structures include hetero-aromatic donor moieties, viz., pyrrole, thiophene and furan in combination with carbonyl and dicyanomethylene acceptor groups. The electronic properties of all the possible donor and ac...

Excitonic effects are crucial to optical properties, and the exciton binding energy E(b) in technologically important semiconductors varies from merely a few meV to about 100 meV. This large variation, however, is not well understood. We investigate the relationship between the electronic band structures and exciton binding energies in semiconductors, employing first-principles calculations bas...